#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204809.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2204809_Fobs loop_ _publ_author_name 'Horton, Peter N.' 'Hursthouse, Michael B.' 'Beckett, Michael A.' 'Rugen-Hankey, Martin P.' _publ_section_title ; Pentafluorophenylboronic acid ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2204 _journal_page_last o2206 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.254 _cell_angle_gamma 90.000 _cell_length_a 12.6214 _cell_length_b 6.2949 _cell_length_c 9.3973 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file wk60272sup2.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' S93 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.08 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1800.73 1600.23 81.73 o 3 0 0 40.89 39.82 3.30 o 4 0 0 27.29 33.32 4.65 o 5 0 0 6587.04 6728.70 331.90 o 6 0 0 2140.90 2128.19 91.89 o 7 0 0 780.99 732.03 53.46 o 8 0 0 1067.76 1056.76 60.33 o 9 0 0 1.41 0.00 4.62 o 10 0 0 89.62 85.72 6.54 o 11 0 0 1213.35 1357.89 62.42 o 12 0 0 2361.33 2785.13 151.29 o 13 0 0 196.19 198.14 18.45 o 14 0 0 624.02 717.83 78.27 o 15 0 0 0.46 9.20 9.20 o 16 0 0 6.62 -4.58 13.78 o 1 1 0 42.97 45.63 1.73 o 2 1 0 2309.27 2074.93 57.88 o 3 1 0 87.13 83.46 3.31 o 4 1 0 3260.04 3065.40 90.31 o 5 1 0 948.89 959.39 29.87 o 6 1 0 88.69 81.23 4.06 o 7 1 0 29.83 32.52 3.35 o 8 1 0 66.04 60.50 5.32 o 9 1 0 1021.15 1079.69 36.20 o 10 1 0 179.52 170.86 7.36 o 11 1 0 11.94 9.25 3.49 o 12 1 0 0.38 0.00 3.08 o 13 1 0 43.41 56.99 6.74 o 14 1 0 0.38 11.07 7.68 o 15 1 0 28.14 43.36 11.04 o 16 1 0 0.00 6.46 9.20 o 0 2 0 1023.45 937.77 31.70 o 1 2 0 458.38 445.78 8.42 o 2 2 0 0.63 4.58 4.58 o 3 2 0 0.30 0.00 4.58 o 4 2 0 173.86 152.20 4.39 o 5 2 0 1318.93 1402.62 39.41 o 6 2 0 54.58 49.53 2.07 o 7 2 0 182.45 201.42 5.80 o 8 2 0 10.06 7.40 2.07 o 9 2 0 1.17 0.00 2.31 o 10 2 0 33.62 33.57 3.29 o 11 2 0 0.01 0.00 2.47 o 12 2 0 2.29 -3.29 3.33 o 13 2 0 0.66 -2.31 4.62 o 14 2 0 1.58 7.41 7.71 o 15 2 0 0.88 0.00 13.78 o 1 3 0 3.80 0.00 2.62 o 2 3 0 618.97 623.12 13.11 o 3 3 0 396.49 340.02 7.50 o 4 3 0 273.97 258.93 6.57 o 5 3 0 514.19 482.10 11.90 o 6 3 0 1.95 2.31 1.88 o 7 3 0 382.62 388.21 10.18 o 8 3 0 83.45 90.81 3.79 o 9 3 0 12.84 13.39 2.25 o 10 3 0 137.94 131.78 7.37 o 11 3 0 29.47 31.40 4.62 o 12 3 0 4.71 0.93 3.99 o 13 3 0 35.79 35.61 4.69 o 14 3 0 48.01 50.18 11.15 o 15 3 0 3.88 4.63 9.84 o 0 4 0 1062.89 1050.58 31.27 o 1 4 0 64.77 69.01 2.17 o 2 4 0 290.63 293.64 7.00 o 3 4 0 112.62 103.82 3.00 o 4 4 0 95.57 94.72 2.69 o 5 4 0 4.39 6.15 1.88 o 6 4 0 0.46 1.54 1.89 o 7 4 0 100.42 90.65 3.97 o 8 4 0 139.06 134.37 5.60 o 9 4 0 3.96 5.06 2.82 o 10 4 0 24.01 16.46 2.78 o 11 4 0 34.91 38.29 4.29 o 12 4 0 54.93 59.20 6.20 o 13 4 0 0.46 -0.65 6.73 o 14 4 0 69.64 66.81 15.75 o 1 5 0 146.75 96.93 17.84 o 2 5 0 310.96 302.30 8.64 o 3 5 0 2498.45 2592.83 54.56 o 4 5 0 793.46 843.32 26.49 o 5 5 0 58.27 55.17 2.69 o 6 5 0 36.30 31.86 2.77 o 7 5 0 29.63 28.63 2.39 o 8 5 0 455.72 513.92 17.38 o 9 5 0 311.85 326.77 14.09 o 10 5 0 118.62 110.02 8.05 o 11 5 0 146.96 159.96 11.46 o 12 5 0 1.14 1.55 5.84 o 0 6 0 2.75 2.76 3.89 o 1 6 0 122.69 125.87 4.71 o 2 6 0 2.33 1.78 1.85 o 3 6 0 23.48 21.17 2.44 o 4 6 0 131.41 128.87 5.59 o 5 6 0 0.70 -1.05 2.26 o 6 6 0 35.05 28.20 3.65 o 7 6 0 101.48 113.65 7.41 o 8 6 0 167.62 179.19 11.49 o 9 6 0 14.74 6.95 6.55 o 10 6 0 39.13 37.77 7.70 o 11 6 0 2.44 3.70 7.69 o 1 7 0 3.45 2.29 6.89 o 2 7 0 45.50 52.12 3.22 o 3 7 0 211.03 219.21 11.51 o 4 7 0 59.22 52.55 5.97 o 5 7 0 0.06 1.55 4.17 o 6 7 0 35.27 27.24 3.83 o 7 7 0 0.58 8.12 4.43 o 8 7 0 54.32 68.08 11.15 o 0 8 0 22.82 36.75 18.40 o 1 8 0 39.66 53.13 13.01 o 2 8 0 15.80 32.31 18.45 o 3 8 0 0.32 9.25 13.87 o -16 1 1 4.31 0.01 9.77 o -15 1 1 49.16 52.30 11.42 o -14 1 1 34.34 26.77 7.67 o -13 1 1 0.36 -1.15 3.77 o -12 1 1 531.37 573.50 25.32 o -11 1 1 64.56 67.56 4.63 o -10 1 1 35.29 32.61 2.94 o -9 1 1 19.94 21.29 2.57 o -8 1 1 577.93 630.02 20.49 o -7 1 1 717.57 778.38 23.10 o -6 1 1 543.68 553.71 15.63 o -5 1 1 1413.80 1503.86 43.41 o -4 1 1 1.36 0.00 4.62 o -3 1 1 1188.30 1154.60 38.53 o -2 1 1 756.57 693.39 23.30 o -1 1 1 524.13 436.39 14.28 o 0 1 1 304.92 276.06 13.79 o 2 1 1 5396.69 5089.29 110.58 o 3 1 1 754.36 691.11 15.18 o 4 1 1 1614.14 1541.78 44.92 o 5 1 1 3115.55 3123.41 91.87 o 6 1 1 253.66 264.86 7.25 o 7 1 1 53.65 64.06 2.24 o 8 1 1 163.60 156.52 5.56 o 9 1 1 357.13 347.95 13.18 o 10 1 1 32.48 32.53 3.27 o 11 1 1 0.14 -2.89 2.47 o 12 1 1 38.06 36.22 3.77 o 13 1 1 49.24 44.92 3.96 o 14 1 1 80.50 79.85 11.07 o 15 1 1 8.30 0.00 9.76 o -15 2 1 0.12 -13.82 13.82 o -14 2 1 0.92 4.65 5.36 o -13 2 1 2.61 4.65 3.67 o -12 2 1 16.22 13.90 4.63 o -11 2 1 4.36 2.32 2.32 o -10 2 1 256.96 264.70 12.18 o -9 2 1 452.76 424.68 16.86 o -8 2 1 62.12 61.80 3.54 o -7 2 1 1058.09 1186.52 39.15 o -6 2 1 245.90 264.83 8.32 o -5 2 1 2086.26 2124.03 63.23 o -4 2 1 1495.82 1541.33 41.91 o -3 2 1 6255.27 6200.97 167.77 o -2 2 1 600.79 555.40 14.84 o -1 2 1 508.51 357.76 63.60 o 0 2 1 191.45 173.24 4.48 o 1 2 1 8.43 13.64 3.20 o 2 2 1 6548.78 5909.24 113.30 o 3 2 1 188.76 174.11 3.64 o 4 2 1 269.87 274.62 6.55 o 5 2 1 90.62 89.67 2.67 o 6 2 1 503.81 516.68 14.07 o 7 2 1 289.39 291.60 7.53 o 8 2 1 1.44 0.93 2.07 o 9 2 1 668.62 730.75 23.84 o 10 2 1 155.67 151.17 9.48 o 11 2 1 1.18 -2.32 4.66 o 12 2 1 207.59 237.49 11.94 o 13 2 1 0.57 0.77 2.91 o 14 2 1 29.15 55.38 9.81 o 15 2 1 31.37 19.74 11.04 o -15 3 1 0.02 -2.32 9.85 o -14 3 1 48.83 44.25 9.85 o -13 3 1 242.21 233.15 14.42 o -12 3 1 18.06 12.75 4.65 o -11 3 1 35.43 29.49 3.52 o -10 3 1 58.04 47.81 4.16 o -9 3 1 0.25 2.79 2.97 o -8 3 1 539.93 579.32 17.81 o -7 3 1 101.10 98.60 4.15 o -6 3 1 131.58 100.73 3.74 o -5 3 1 44.14 43.18 2.49 o -4 3 1 148.95 137.63 4.14 o -3 3 1 33.31 36.42 1.89 o -2 3 1 1859.00 1855.70 50.10 o -1 3 1 1869.35 1687.62 47.86 o 0 3 1 28.42 21.27 2.14 o 1 3 1 132.09 135.22 3.25 o 2 3 1 555.45 571.87 11.15 o 3 3 1 24.11 22.74 1.74 o 4 3 1 8.50 5.25 1.74 o 5 3 1 6.89 6.90 1.88 o 6 3 1 1291.99 1388.02 32.37 o 7 3 1 0.09 2.31 1.88 o 8 3 1 81.67 78.85 4.14 o 9 3 1 211.52 224.57 7.80 o 10 3 1 26.13 29.04 3.27 o 11 3 1 211.06 208.19 9.57 o 12 3 1 29.46 27.65 4.37 o 13 3 1 18.38 6.95 9.82 o 14 3 1 11.64 6.93 9.84 o -14 4 1 2.61 23.39 14.05 o -13 4 1 32.86 24.56 6.77 o -12 4 1 29.94 34.02 4.63 o -11 4 1 153.31 163.66 7.99 o -10 4 1 52.25 44.35 4.63 o -9 4 1 35.07 38.60 3.09 o -8 4 1 88.70 72.28 4.07 o -7 4 1 72.52 77.92 4.15 o -6 4 1 6.55 5.55 2.06 o -5 4 1 3.99 3.87 1.89 o -4 4 1 813.46 849.10 21.08 o -3 4 1 2.45 0.00 2.30 o -2 4 1 8.05 11.91 2.05 o -1 4 1 10.54 18.30 2.69 o 0 4 1 25.19 22.51 2.23 o 1 4 1 2479.69 2538.57 50.78 o 2 4 1 0.68 2.76 2.05 o 3 4 1 17.81 17.69 1.74 o 4 4 1 174.04 196.54 4.88 o 5 4 1 707.47 722.95 16.12 o 6 4 1 270.36 257.79 7.33 o 7 4 1 227.45 223.34 6.74 o 8 4 1 76.82 81.56 3.78 o 9 4 1 5.68 1.38 2.17 o 10 4 1 4.99 3.08 2.92 o 11 4 1 40.45 44.51 4.67 o 12 4 1 84.06 76.80 8.61 o 13 4 1 13.46 5.58 7.76 o -12 5 1 31.34 39.68 9.82 o -11 5 1 36.77 33.08 5.96 o -10 5 1 6.53 3.48 6.26 o -9 5 1 262.89 261.07 12.10 o -8 5 1 213.78 224.87 8.69 o -7 5 1 170.85 177.89 6.78 o -6 5 1 177.00 185.06 6.32 o -5 5 1 2.52 0.84 2.02 o -4 5 1 306.08 319.73 11.84 o -3 5 1 181.55 177.27 4.47 o -2 5 1 231.67 245.94 6.68 o -1 5 1 8.81 10.61 2.50 o 0 5 1 47.75 47.28 2.80 o 1 5 1 22.95 27.02 2.24 o 2 5 1 42.74 43.88 2.47 o 3 5 1 1404.34 1554.14 32.55 o 4 5 1 4.62 3.76 2.01 o 5 5 1 111.28 102.30 3.97 o 6 5 1 359.42 360.07 9.69 o 7 5 1 26.88 24.49 2.39 o 8 5 1 6.61 9.83 2.68 o 9 5 1 358.59 415.88 17.51 o 10 5 1 92.48 103.65 8.03 o 11 5 1 10.40 15.45 5.36 o 12 5 1 0.00 4.65 6.57 o -11 6 1 4.35 -7.41 7.71 o -10 6 1 3.66 6.95 6.54 o -9 6 1 56.89 47.92 7.74 o -8 6 1 11.69 12.95 7.71 o -7 6 1 0.07 -0.94 3.12 o -6 6 1 82.76 94.47 11.10 o -5 6 1 1.09 0.67 2.86 o -4 6 1 26.88 28.71 2.58 o -3 6 1 0.00 0.00 2.68 o -2 6 1 25.31 24.61 2.57 o -1 6 1 29.27 25.73 2.79 o 0 6 1 20.29 18.42 3.50 o 1 6 1 1.41 -2.30 2.92 o 2 6 1 169.86 179.38 8.43 o 3 6 1 0.05 -2.31 2.92 o 4 6 1 43.23 36.20 4.86 o 5 6 1 20.92 25.67 2.58 o 6 6 1 0.11 -0.68 2.88 o 7 6 1 77.15 73.38 5.93 o 8 6 1 57.55 77.58 11.09 o 9 6 1 36.34 24.06 7.70 o 10 6 1 11.58 -9.27 9.27 o -8 7 1 38.72 49.70 9.85 o -7 7 1 18.13 6.51 7.74 o -6 7 1 175.34 191.94 12.95 o -5 7 1 90.90 104.84 11.16 o -4 7 1 44.86 42.36 7.72 o -3 7 1 5.30 0.00 4.62 o -2 7 1 2.97 -4.62 4.13 o -1 7 1 174.51 197.63 16.64 o 0 7 1 194.67 201.57 13.35 o 1 7 1 2.62 1.16 3.77 o 2 7 1 0.80 4.63 3.79 o 3 7 1 0.84 5.79 3.79 o 4 7 1 59.74 69.83 15.81 o 5 7 1 215.79 238.85 21.30 o 6 7 1 19.72 17.60 3.21 o 7 7 1 0.66 -7.01 4.93 o 8 7 1 8.64 15.78 13.94 o -3 8 1 9.62 -4.62 9.25 o -2 8 1 10.33 0.00 18.45 o -1 8 1 25.39 9.25 18.45 o 0 8 1 3.36 -4.62 9.20 o 1 8 1 3.77 -4.62 9.20 o 2 8 1 0.55 4.62 18.45 o -16 0 2 3.31 18.45 13.82 o -15 0 2 97.09 69.30 18.49 o -14 0 2 58.55 46.27 13.87 o -13 0 2 55.42 46.00 9.31 o -12 0 2 714.41 814.74 50.77 o -11 0 2 1.35 4.62 4.13 o -10 0 2 1475.74 1602.03 88.18 o -9 0 2 18.07 16.57 3.28 o -8 0 2 405.27 431.61 21.15 o -7 0 2 1272.76 1441.06 55.81 o -6 0 2 32.20 39.40 3.27 o -5 0 2 952.59 859.71 38.82 o -4 0 2 105.50 119.42 4.62 o -3 0 2 1521.17 1469.03 58.81 o -2 0 2 1911.39 1900.22 82.45 o -1 0 2 146.10 148.68 6.59 o 0 0 2 8459.95 7532.39 274.26 o 1 0 2 1509.13 1438.66 78.04 o 2 0 2 15148.41 14468.79 549.47 o 3 0 2 215.08 202.20 11.05 o 4 0 2 615.50 577.69 23.00 o 5 0 2 1597.80 1470.67 52.06 o 6 0 2 2.08 2.31 3.27 o 7 0 2 79.61 71.41 3.77 o 8 0 2 56.99 54.42 4.13 o 9 0 2 36.83 25.47 4.62 o 10 0 2 35.50 32.41 3.75 o 11 0 2 14.85 18.43 6.52 o 12 0 2 47.77 44.13 4.37 o 14 0 2 358.49 409.52 59.82 o 15 0 2 22.80 27.60 9.20 o -16 1 2 9.37 18.45 9.79 o -15 1 2 0.27 -1.86 7.71 o -14 1 2 0.32 11.13 7.72 o -13 1 2 74.55 71.01 6.74 o -12 1 2 359.43 370.96 18.35 o -11 1 2 210.73 193.63 12.51 o -10 1 2 622.97 659.34 26.06 o -9 1 2 171.57 194.11 7.89 o -8 1 2 37.73 34.48 2.78 o -7 1 2 467.68 506.13 18.62 o -6 1 2 1496.42 1506.95 52.47 o -5 1 2 3392.66 3297.61 87.70 o -4 1 2 112.13 104.60 3.14 o -3 1 2 143.44 138.89 4.63 o -2 1 2 112.36 105.16 3.56 o -1 1 2 947.17 855.47 23.91 o 0 1 2 2787.80 2432.38 65.83 o 1 1 2 3644.50 3331.39 99.14 o 2 1 2 12718.82 12198.95 304.98 o 3 1 2 0.66 0.00 3.27 o 4 1 2 111.89 124.78 3.49 o 5 1 2 125.31 109.98 3.85 o 6 1 2 355.81 338.64 8.32 o 7 1 2 2299.25 2440.79 63.30 o 8 1 2 123.75 113.95 3.77 o 9 1 2 67.57 69.81 2.66 o 10 1 2 0.43 1.98 2.78 o 11 1 2 12.69 8.52 2.83 o 12 1 2 162.80 173.47 11.31 o 13 1 2 319.33 340.53 29.88 o 14 1 2 297.37 339.74 34.09 o 15 1 2 15.94 27.61 13.69 o -15 2 2 5.13 2.33 9.84 o -14 2 2 0.02 3.72 7.75 o -13 2 2 8.75 13.94 4.43 o -12 2 2 146.27 136.58 10.07 o -11 2 2 3.27 6.96 2.94 o -10 2 2 246.84 246.35 9.76 o -9 2 2 124.04 130.58 6.10 o -8 2 2 271.68 287.39 10.08 o -7 2 2 1.27 1.16 2.32 o -6 2 2 150.12 167.49 6.35 o -5 2 2 199.70 238.41 9.54 o -4 2 2 50.30 40.94 2.32 o -3 2 2 1387.69 1430.30 41.91 o -2 2 2 3456.43 3055.07 139.77 o -1 2 2 338.21 287.48 7.64 o 0 2 2 1179.81 1124.06 23.94 o 1 2 2 271.19 284.74 7.99 o 2 2 2 3.54 9.41 3.33 o 3 2 2 2983.08 2917.86 64.01 o 4 2 2 230.70 230.78 5.42 o 5 2 2 60.65 70.31 2.08 o 6 2 2 538.71 550.45 12.20 o 7 2 2 283.64 297.17 8.38 o 8 2 2 265.35 267.88 8.32 o 9 2 2 88.53 86.59 3.64 o 10 2 2 9.01 8.69 2.48 o 11 2 2 310.89 348.27 14.86 o 12 2 2 9.60 3.67 3.47 o 13 2 2 1.81 9.24 11.44 o 14 2 2 44.58 55.43 13.06 o 15 2 2 5.77 33.85 8.32 o -15 3 2 85.39 92.06 14.55 o -14 3 2 85.50 69.47 11.99 o -13 3 2 135.57 128.23 11.72 o -12 3 2 96.70 102.84 6.97 o -11 3 2 149.49 148.68 7.89 o -10 3 2 36.02 31.99 4.16 o -9 3 2 17.29 16.97 2.48 o -8 3 2 169.43 172.39 6.24 o -7 3 2 24.52 23.92 2.08 o -6 3 2 43.24 49.45 2.25 o -5 3 2 1173.66 1214.99 31.23 o -4 3 2 60.19 69.94 2.57 o -3 3 2 165.58 164.98 4.99 o -2 3 2 2.43 6.90 3.25 o -1 3 2 4.36 6.74 3.90 o 0 3 2 5951.08 5732.02 286.49 o 1 3 2 263.14 232.41 7.50 o 2 3 2 63.78 64.27 3.20 o 3 3 2 150.27 167.89 3.65 o 4 3 2 12.40 13.03 1.74 o 5 3 2 227.30 231.63 6.40 o 6 3 2 865.94 884.63 20.72 o 7 3 2 43.70 43.31 2.99 o 8 3 2 481.00 520.51 16.18 o 9 3 2 6.69 7.18 2.51 o 10 3 2 34.41 28.29 2.65 o 11 3 2 119.02 112.17 6.80 o 12 3 2 15.45 16.42 3.75 o 13 3 2 56.91 55.65 10.99 o 14 3 2 89.85 73.35 14.51 o -14 4 2 0.06 -0.01 9.89 o -13 4 2 1.44 -3.72 7.76 o -12 4 2 0.03 2.33 6.60 o -11 4 2 1.58 3.49 3.81 o -10 4 2 130.24 125.27 6.37 o -9 4 2 729.44 806.80 30.29 o -8 4 2 31.75 23.18 2.25 o -7 4 2 342.59 331.17 10.16 o -6 4 2 16.97 21.45 2.15 o -5 4 2 23.55 22.40 1.88 o -4 4 2 265.13 236.32 37.36 o -3 4 2 66.67 66.22 3.45 o -2 4 2 0.02 2.30 2.30 o -1 4 2 30.90 28.88 2.30 o 0 4 2 5.73 0.00 2.05 o 1 4 2 46.72 45.63 2.28 o 2 4 2 4.57 4.60 2.05 o 3 4 2 241.88 243.18 6.13 o 4 4 2 356.91 379.63 9.18 o 5 4 2 1913.80 2041.96 49.98 o 6 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